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  • Estimation of the number of needed GPUs

Estimation of the number of needed GPUs · Changes

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Update Estimation of the number of needed GPUs authored Feb 20, 2026 by Gabriel Wlazłowski's avatar Gabriel Wlazłowski
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Estimation-of-the-number-of-needed-GPUs.md
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...@@ -5,18 +5,18 @@ W-SLDA Toolkit provides a script that can be used to estimate the number of GPUs ...@@ -5,18 +5,18 @@ W-SLDA Toolkit provides a script that can be used to estimate the number of GPUs
NX = 128 NX = 128
NY = 128 NY = 128
NZ = 16 NZ = 16
codedim=2 # dimensonality of code codedim=2 # dimensionality of code
nwf=70141 # provide here number if you know it, otherwise the code will use simple estimate nwf=70141 # provide here the number if you know it, otherwise the code will use simple estimate
mem_per_gpu = 16.0 # in GB mem_per_gpu = 16.0 # in GB
min_mem_utilization = 2.0 # in GB min_mem_utilization = 2.0 # in GB
``` ```
Note that the number of wave-functions to be evolved is typically printed by `st-wslda` code when writing them to files. Optionally you can leave `nwf=None`, and then the script will use an estimate for this number. Note that the number of wave-functions to be evolved is typically printed by `st-wslda` code when writing them to files. Optionally, you can leave `nwf=None`, and then the script will use an estimate for this number.
Running the script: Running the script:
```bash ```bash
[gabrielw@wutdell tools]$ python td-memory.py [gabrielw@wutdell tools]$ python td-memory.py
MINIMAL NUMBER OF GPUs=24 MINIMAL NUMBER OF GPUs=24
``` ```
and plot like this will show up: and a plot like this will show up:
![td-memory](uploads/d8896d2246152182974245985c6d819b/td-memory.png) ![td-memory](uploads/d8896d2246152182974245985c6d819b/td-memory.png)
To obtain a good performance of the code, it is recommended that the memory utilization of each GPU card is about 50% or more of its capacity. In the given example, it is recommended to run the code with the number of GPUs less than 50. To achieve good code performance, it is recommended that each GPU card use about 50% or more of its capacity. In the given example, it is recommended to run the code with fewer than 50 GPUs.
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Content of Documentation
Official webpage
W-BSK Toolkit